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N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C24H29F3N6O2S — CID 171598582

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(S(=O)(=O)N2CCC(C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnn(C)c2)n1
InChIInChI=1S/C24H29F3N6O2S/c1-15(2)17-7-9-33(10-8-17)36(34,35)19-5-6-21(16(3)11-19)30-23-28-13-20(24(25,26)27)22(31-23)18-12-29-32(4)14-18/h5-6,11-15,17H,7-10H2,1-4H3,(H,28,30,31)
InChIKeyXXQZOSKFOOCSDW-UHFFFAOYSA-N
MW522.60 g/mol
LogP5.00
Rot. Bonds6

About N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 171598582) has the molecular formula C24H29F3N6O2S and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID171598582
Molecular FormulaC24H29F3N6O2S
Molecular Weight522.60 g/mol
Exact Mass522.20
IUPAC NameN-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(S(=O)(=O)N2CCC(C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnn(C)c2)n1
InChIInChI=1S/C24H29F3N6O2S/c1-15(2)17-7-9-33(10-8-17)36(34,35)19-5-6-21(16(3)11-19)30-23-28-13-20(24(25,26)27)22(31-23)18-12-29-32(4)14-18/h5-6,11-15,17H,7-10H2,1-4H3,(H,28,30,31)
InChIKeyXXQZOSKFOOCSDW-UHFFFAOYSA-N
XLogP5.00
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 171598582) is N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(S(=O)(=O)N2CCC(C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnn(C)c2)n1.
What is the InChIKey of N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is XXQZOSKFOOCSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O2S/c1-15(2)17-7-9-33(10-8-17)36(34,35)19-5-6-21(16(3)11-19)30-23-28-13-20(24(25,26)27)22(31-23)18-12-29-32(4)14-18/h5-6,11-15,17H,7-10H2,1-4H3,(H,28,30,31).
What are the key properties of N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 522.60 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 171598582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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